element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:45 -19.160429 5.9337 BFGS: 1 16:26:45 -21.283370 1.3452 BFGS: 2 16:26:45 -21.295027 1.2796 BFGS: 3 16:26:45 -21.346667 0.2058 BFGS: 4 16:26:45 -21.348137 0.1622 BFGS: 5 16:26:45 -21.351865 0.1039 BFGS: 6 16:26:45 -21.352766 0.1134 BFGS: 7 16:26:45 -21.354880 0.1334 BFGS: 8 16:26:46 -21.358656 0.2149 BFGS: 9 16:26:46 -21.365473 0.3318 BFGS: 10 16:26:46 -21.372865 0.3996 BFGS: 11 16:26:46 -21.380864 0.4372 BFGS: 12 16:26:46 -21.389279 0.4538 BFGS: 13 16:26:46 -21.397885 0.4543 BFGS: 14 16:26:46 -21.406449 0.4422 BFGS: 15 16:26:46 -21.414745 0.4204 BFGS: 16 16:26:46 -21.422579 0.3917 BFGS: 17 16:26:46 -21.429800 0.3586 BFGS: 18 16:26:46 -21.436320 0.3233 BFGS: 19 16:26:46 -21.442107 0.2878 BFGS: 20 16:26:46 -21.447173 0.2535 BFGS: 21 16:26:46 -21.451562 0.2211 BFGS: 22 16:26:46 -21.455330 0.1913 BFGS: 23 16:26:46 -21.458541 0.1643 BFGS: 24 16:26:46 -21.461254 0.1400 BFGS: 25 16:26:46 -21.463524 0.1182 BFGS: 26 16:26:46 -21.465399 0.0987 BFGS: 27 16:26:46 -21.466920 0.0813 BFGS: 28 16:26:46 -21.468123 0.0656 BFGS: 29 16:26:46 -21.469038 0.0513 BFGS: 30 16:26:46 -21.469692 0.0381 BFGS: 31 16:26:46 -21.470110 0.0254 BFGS: 32 16:26:46 -21.470311 0.0125 BFGS: 33 16:26:46 -21.470342 0.0086 BFGS: 34 16:26:46 -21.470354 0.0086 BFGS: 35 16:26:46 -21.470406 0.0149 BFGS: 36 16:26:46 -21.470518 0.0240 BFGS: 37 16:26:46 -21.470816 0.0389 BFGS: 38 16:26:46 -21.471426 0.0566 BFGS: 39 16:26:46 -21.472468 0.0746 BFGS: 40 16:26:46 -21.473877 0.0902 BFGS: 41 16:26:46 -21.475512 0.1014 BFGS: 42 16:26:46 -21.477395 0.1071 BFGS: 43 16:26:46 -21.479528 0.1042 BFGS: 44 16:26:46 -21.481058 0.0942 BFGS: 45 16:26:46 -21.482203 0.0803 BFGS: 46 16:26:46 -21.483082 0.0634 BFGS: 47 16:26:46 -21.483729 0.0442 BFGS: 48 16:26:46 -21.484147 0.0262 BFGS: 49 16:26:46 -21.484328 0.0272 BFGS: 50 16:26:46 -21.484348 0.0275 BFGS: 51 16:26:46 -21.484388 0.0280 BFGS: 52 16:26:46 -21.484488 0.0289 BFGS: 53 16:26:46 -21.484702 0.0301 BFGS: 54 16:26:46 -21.485213 0.0318 BFGS: 55 16:26:46 -21.486179 0.0358 BFGS: 56 16:26:46 -21.487599 0.0506 BFGS: 57 16:26:46 -21.489581 0.0631 BFGS: 58 16:26:46 -21.491454 0.0704 BFGS: 59 16:26:46 -21.493153 0.0747 BFGS: 60 16:26:46 -21.494771 0.0773 BFGS: 61 16:26:46 -21.496343 0.0789 BFGS: 62 16:26:46 -21.497883 0.0798 BFGS: 63 16:26:46 -21.499396 0.0800 BFGS: 64 16:26:46 -21.500884 0.0798 BFGS: 65 16:26:46 -21.502346 0.0791 BFGS: 66 16:26:46 -21.503777 0.0779 BFGS: 67 16:26:46 -21.505173 0.0763 BFGS: 68 16:26:46 -21.506526 0.0742 BFGS: 69 16:26:46 -21.507832 0.0718 BFGS: 70 16:26:46 -21.509082 0.0689 BFGS: 71 16:26:46 -21.510271 0.0656 BFGS: 72 16:26:46 -21.511391 0.0620 BFGS: 73 16:26:46 -21.512437 0.0579 BFGS: 74 16:26:46 -21.513403 0.0535 BFGS: 75 16:26:46 -21.514285 0.0487 BFGS: 76 16:26:46 -21.515076 0.0436 BFGS: 77 16:26:46 -21.515773 0.0381 BFGS: 78 16:26:46 -21.516371 0.0323 BFGS: 79 16:26:46 -21.516865 0.0262 BFGS: 80 16:26:46 -21.517249 0.0196 BFGS: 81 16:26:46 -21.517520 0.0127 BFGS: 82 16:26:46 -21.517672 0.0056 BFGS: 83 16:26:46 -21.517706 0.0052 BFGS: 84 16:26:47 -21.517707 0.0051 BFGS: 85 16:26:47 -21.517711 0.0058 BFGS: 86 16:26:47 -21.517714 0.0066 BFGS: 87 16:26:47 -21.517730 0.0092 BFGS: 88 16:26:47 -21.517761 0.0125 BFGS: 89 16:26:47 -21.517842 0.0199 BFGS: 90 16:26:47 -21.518002 0.0282 BFGS: 91 16:26:47 -21.518213 0.0312 BFGS: 92 16:26:47 -21.518471 0.0281 BFGS: 93 16:26:47 -21.518689 0.0208 BFGS: 94 16:26:47 -21.518846 0.0118 BFGS: 95 16:26:47 -21.518929 0.0028 BFGS: 96 16:26:47 -21.518939 0.0014 BFGS: 97 16:26:47 -21.518940 0.0015 BFGS: 98 16:26:47 -21.518940 0.0004 BFGS: 99 16:26:47 -21.518940 0.0001 BFGS: 100 16:26:47 -21.518940 0.0000 BFGS: 101 16:26:47 -21.518940 0.0000 BFGS: 102 16:26:47 -21.518940 0.0000 BFGS: 103 16:26:47 -21.518940 0.0000 Minimization converged after 103 steps. Maximum force component: 2.1297698717638496e-09 eV/Angstrom Maximum stress component: 3.749603752271251e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.75438595e-35 6.47328246e-01 2.50000000e-01] [2.83625826e-35 3.52671754e-01 7.50000000e-01] [5.00000000e-01 1.47328246e-01 2.50000000e-01] [5.00000000e-01 8.52671754e-01 7.50000000e-01] [3.87995882e-01 3.13802275e-01 2.50000000e-01] [6.12004118e-01 6.86197725e-01 7.50000000e-01] [6.12004118e-01 3.13802275e-01 2.50000000e-01] [3.87995882e-01 6.86197725e-01 7.50000000e-01] [8.87995882e-01 8.13802275e-01 2.50000000e-01] [1.12004118e-01 1.86197725e-01 7.50000000e-01] [1.12004118e-01 8.13802275e-01 2.50000000e-01] [8.87995882e-01 1.86197725e-01 7.50000000e-01]] cellpar = Cell([[10.406167496622318, 2.5652343726572385e-35, 0.0], [1.8155729202284643e-36, 4.305352739970626, 0.0], [0.0, 0.0, 6.6485026390417366]]) forces = [[-8.98126760e-46 -2.12976987e-09 0.00000000e+00] [ 8.98126760e-46 2.12976987e-09 0.00000000e+00] [-8.98126760e-46 -2.12976987e-09 0.00000000e+00] [ 8.98126760e-46 2.12976987e-09 0.00000000e+00] [-1.30473112e-09 7.33233647e-10 1.28045503e-33] [ 1.30473112e-09 -7.33233647e-10 -1.28045503e-33] [ 1.30473112e-09 7.33233647e-10 -1.28045503e-33] [-1.30473112e-09 -7.33233647e-10 1.28045503e-33] [-1.30473112e-09 7.33233647e-10 -1.28045503e-33] [ 1.30473112e-09 -7.33233647e-10 1.28045503e-33] [ 1.30473112e-09 7.33233647e-10 1.28045503e-33] [-1.30473112e-09 -7.33233647e-10 -1.28045503e-33]] stress = [-3.74960375e-11 5.43054291e-12 1.88339750e-12 0.00000000e+00 0.00000000e+00 1.62041266e-47] energy per atom = -1.706761241343062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0